benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H33N5O2 — CID 139451390

About benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139451390) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 139451390
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CNCCN(C)Cc1nn2c(c1C1=CCN(C(=O)OCc3ccccc3)CC1)CCC2
• InChI: InChI=1S/C24H33N5O2/c1-25-12-16-27(2)17-21-23(22-9-6-13-29(22)26-21)20-10-14-28(15-11-20)24(30)31-18-19-7-4-3-5-8-19/h3-5,7-8,10,25H,6,9,11-18H2,1-2H3
• InChIKey: GINOVUPHDJPTDV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139451390) is benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNCCN(C)Cc1nn2c(c1C1=CCN(C(=O)OCc3ccccc3)CC1)CCC2.

What is the InChIKey of benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GINOVUPHDJPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-25-12-16-27(2)17-21-23(22-9-6-13-29(22)26-21)20-10-14-28(15-11-20)24(30)31-18-19-7-4-3-5-8-19/h3-5,7-8,10,25H,6,9,11-18H2,1-2H3.

What are the key properties of benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).